3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid

C16H14FNO2 — CID 63074922

IUPAC3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCc3ccccc32)c1
InChIInChI=1S/C16H14FNO2/c17-14-6-5-12(16(19)20)9-13(14)10-18-8-7-11-3-1-2-4-15(11)18/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyLYMUMQFIVAQXNB-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.09
Rot. Bonds3

About 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid

3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid (PubChem CID 63074922) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid
PubChem CID63074922
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CN2CCc3ccccc32)c1
InChIInChI=1S/C16H14FNO2/c17-14-6-5-12(16(19)20)9-13(14)10-18-8-7-11-3-1-2-4-15(11)18/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyLYMUMQFIVAQXNB-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydroindole
CID 55027487
3-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluorobenzamide
CID 43823759
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699040
N-(2,4-difluorophenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 92674557
4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216569
3-amino-4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzamide
CID 43375573
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
1-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 60644856
3-amino-N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]propanamide
CID 119853062
3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid
CID 10671452
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid (CID 63074922) is 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CN2CCc3ccccc32)c1.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid?
The InChIKey is LYMUMQFIVAQXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-14-6-5-12(16(19)20)9-13(14)10-18-8-7-11-3-1-2-4-15(11)18/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid?
3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid has a molecular weight of 271.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 63074922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).